cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one

C14H18O3 — CID 11230049

IUPACcis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
SMILESC[C@@]1(COCc2ccccc2)C(=O)CC[C@@H]1O
InChIInChI=1S/C14H18O3/c1-14(12(15)7-8-13(14)16)10-17-9-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3/t12-,14-/m0/s1
InChIKeyKSBFRXLCCXCVDU-JSGCOSHPSA-N
MW234.29 g/mol
LogP1.93
Rot. Bonds4

About cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one

cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one (PubChem CID 11230049) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
PubChem CID11230049
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namecis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
SMILESC[C@@]1(COCc2ccccc2)C(=O)CC[C@@H]1O
InChIInChI=1S/C14H18O3/c1-14(12(15)7-8-13(14)16)10-17-9-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3/t12-,14-/m0/s1
InChIKeyKSBFRXLCCXCVDU-JSGCOSHPSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
CID 101009907
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(4S)-4-methyl-4-(phenylmethoxymethyl)oxolan-2-ol
CID 15450619
2-methoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 175604739
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(1R,4aR,8R,8aR)-4a,8-dimethyl-8-(phenylmethoxymethyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 11162460
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 70596045
5-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 172801831
[(1R)-2,2-dibromo-1-methylcyclopropyl]methoxymethylbenzene
CID 164670270
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one?
The IUPAC name of cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one (CID 11230049) is cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one.
What is the SMILES notation for cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one?
The canonical SMILES for cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one is C[C@@]1(COCc2ccccc2)C(=O)CC[C@@H]1O.
What is the InChIKey of cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one?
The InChIKey is KSBFRXLCCXCVDU-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(12(15)7-8-13(14)16)10-17-9-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one?
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one has a molecular weight of 234.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one is sourced from PubChem (CID 11230049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).